Moller-Plesset correlation energy

Yamaki, D., Koch, H., Ten-no, S. Basis set limits of the second order Moller-Plesset correlation energies of water, methane, acetylene, ethylene, and benzene. J. Chem. Phys. 2007, 127, 144104. 

Petersson and coworkers have extended this two-electron formulation of asymptotic Convergenee to many-electron atoms. They note that the second-order Moller-Plesset correlation energy for a many-electron system may be written as a sum of pair energies, each describing the energetic effect of the electron correlation between that pair of electrons ... 

Scaled Opposite-Spin Second Order Moller-Plesset Correlation Energy An Economical Electronic Structure Method. 

Jung, Y., Lochan, R. C., Dutoi, A. D., 8c Head-Gordon, M. (2004). Scaled opposite-spin second order Moller-Plesset correlation energy An economical electronic structure method. Journal of Chemical Physics, 121, 9793-9802. 

HyperChein perforins ab initio. SCK calculations generally. It also can calculate the coi relation energy (to he added to the total -SCK energy) hy a post Hartree-Fock procedure call. M P2 that does a Moller-Plesset secon d-order perturbation calculation. I he Ml 2 procedure is on ly available for sin gle poin t calculation s an d on ly produces a single tiuin ber, th e Ml 2 correlation energy, to be added to the total SCF en ergy at th at sin gle poin t con figuration of th e ti iiclei. 

An alternative way to compute the correlation energy is the Moller-Plesset perturbation method. The correlation energy is treated as a perturbation and the electronic Hamiltonian is expressed as ... 

Table 2 Correlation energies of the neon isoelectronic series Comparison ofE 2 1- (4-6), with the corresponding second order Moller-Plesset (MP2) [30], RLDA [16] andPW91-GGA [8] results. In addition, AHF 1- is compared With the difference IaE, Eq. (4.9), between RHF [60] and x-only ROPM [16]...

The total correlation energy, as obtained from a second-order Moller-Plesset (MP2) [71] calculation, can easily be split into parallel- and antiparallel-spin contributions. The MP2 correlation energy 2 is given by [81]... 

Moller-Plesset perturbation theory (MPPT) aims to recover the correlation error incurred in Ilartree- Fock theory for the ground state whose zero-order description is ,. The Moller-Plesset zero-order Hamiltonian is the sum of Fock operators, and the zero-order wave functions are determinantal wave functions constructed from HF MOs. Thus the zero-order energies are simply the appropriate sums of MO energies. The perturbation is defined as the difference between the sum of Fock operators and the exact Hamiltonian ... 

Energies of all stationary points were evaluated at the Hartree-Fock and die second-order Moller-Plesset (MP2) correlation levels with 6-3111++ G for (i) and 6-31+G for (ii). Acyl transfers can proceed through single-, double-, or triple-well energy profiles in the gas phase depending on X. the nucleofuge Y, and die R group.35 Comparative molecular field analysis (CoMFA) has been used in an unusual... 

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